非従来型超伝導に対する第一原理手法の開発

我们建立了一种基于Migdal-Eliashberg形式主义结合辅助中间表示基函数的有效方法。利用这一形式，我们将其应用于C-S-H体系以及高tc氢化物超导体掺杂LaH10体系。结合结构预测算法和从头算Tc方法，我们对C-S-H凸包进行了深入的研究，发现c掺杂H3S的理论预测Tc与实验值有较大偏差。对于LaH10，我们构建了一个系统的筛选过程来寻找增加Tc的最佳掺杂元素，我们成功地发现Ca是一个有希望增加Tc约15%的候选元素。

We have established an efficient method based on the Migdal-Eliashberg formalism combined with auxiliary intermediate representation basis functions.Using this formalism, we applied it on C-S-H systems as well as doped LaH10 system, which is a high-Tc hydride superconductor. Combining structure prediction algorithm and ab initio Tc method, we performed a thorough study in C-S-H convex hull, and found that theoretical predicted Tc of C-doped H3S has a large deviation compared to the experimental value.For LaH10, we have constructed a systematical screening process to search for optimal doping elements to increase Tc, and we successfully found that Ca is a promising candidate to increase Tc for about 15 %.